SemOpenAlex |

SemOpenAlex

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2074493246> ?p ?o ?g. }

Showing items 1 to 100 of ±106 with 100 items per page.

W2074493246 endingPage "262" @default.
W2074493246 startingPage "252" @default.
W2074493246 abstract "A systematic vibrational spectroscopic assignment and analysis of Carbamazepine has been carried out by using FT-IR, FT-Raman and UV spectral data. The vibrational analysis were aided by electronic structure calculations – ab initio (RHF) and hybrid density functional methods (B3LYP) performed with standard basis set 6-31G(d,p). Molecular equilibrium geometries, electronic energies, natural bond order analysis, harmonic vibrational frequencies and IR intensities have been computed. A detailed interpretation of the vibrational spectra of the molecule has been made on the basis of the calculated Potential Energy Distribution (PED) by VEDA program. UV–visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λmax were determined by HF/6-311++G(d,p) Time-Dependent method. The thermodynamic functions of the title molecule were also performed using the RHF and DFT methods. The restricted Hartree–Fock and density functional theory-based nuclear magnetic resonance (NMR) calculation procedure was also performed, and it was used for assigning the 13C and 1H NMR chemical shifts of Carbamazepine." @default.
W2074493246 created "2016-06-24" @default.
W2074493246 creator A5025707079 @default.
W2074493246 creator A5054860225 @default.
W2074493246 creator A5070478895 @default.
W2074493246 creator A5084678252 @default.
W2074493246 date "2015-04-01" @default.
W2074493246 modified "2023-09-24" @default.
W2074493246 title "Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations" @default.
W2074493246 cites W1979352320 @default.
W2074493246 cites W1987135455 @default.
W2074493246 cites W1996657716 @default.
W2074493246 cites W2009473548 @default.
W2074493246 cites W2009531950 @default.
W2074493246 cites W2017766169 @default.
W2074493246 cites W2023271753 @default.
W2074493246 cites W2024820656 @default.
W2074493246 cites W2035019555 @default.
W2074493246 cites W2045304941 @default.
W2074493246 cites W2055543120 @default.
W2074493246 cites W2058210013 @default.
W2074493246 cites W2081583978 @default.
W2074493246 cites W2082234179 @default.
W2074493246 cites W2082629875 @default.
W2074493246 cites W2085045589 @default.
W2074493246 cites W2086957099 @default.
W2074493246 cites W2101958915 @default.
W2074493246 cites W2133524519 @default.
W2074493246 cites W4246538139 @default.
W2074493246 doi "https://doi.org/10.1016/j.saa.2015.01.059" @default.
W2074493246 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25682215" @default.
W2074493246 hasPublicationYear "2015" @default.
W2074493246 type Work @default.
W2074493246 sameAs 2074493246 @default.
W2074493246 citedByCount "10" @default.
W2074493246 countsByYear W20744932462016 @default.
W2074493246 countsByYear W20744932462017 @default.
W2074493246 countsByYear W20744932462018 @default.
W2074493246 countsByYear W20744932462020 @default.
W2074493246 countsByYear W20744932462022 @default.
W2074493246 crossrefType "journal-article" @default.
W2074493246 hasAuthorship W2074493246A5025707079 @default.
W2074493246 hasAuthorship W2074493246A5054860225 @default.
W2074493246 hasAuthorship W2074493246A5070478895 @default.
W2074493246 hasAuthorship W2074493246A5084678252 @default.
W2074493246 hasConcept C111429119 @default.
W2074493246 hasConcept C120665830 @default.
W2074493246 hasConcept C121332964 @default.
W2074493246 hasConcept C130188946 @default.
W2074493246 hasConcept C14158195 @default.
W2074493246 hasConcept C147597530 @default.
W2074493246 hasConcept C147789679 @default.
W2074493246 hasConcept C152365726 @default.
W2074493246 hasConcept C163111631 @default.
W2074493246 hasConcept C178790620 @default.
W2074493246 hasConcept C185592680 @default.
W2074493246 hasConcept C193547582 @default.
W2074493246 hasConcept C22693506 @default.
W2074493246 hasConcept C24123453 @default.
W2074493246 hasConcept C2781442258 @default.
W2074493246 hasConcept C32909587 @default.
W2074493246 hasConcept C40003534 @default.
W2074493246 hasConcept C41999313 @default.
W2074493246 hasConcept C65956243 @default.
W2074493246 hasConcept C71240020 @default.
W2074493246 hasConceptScore W2074493246C111429119 @default.
W2074493246 hasConceptScore W2074493246C120665830 @default.
W2074493246 hasConceptScore W2074493246C121332964 @default.
W2074493246 hasConceptScore W2074493246C130188946 @default.
W2074493246 hasConceptScore W2074493246C14158195 @default.
W2074493246 hasConceptScore W2074493246C147597530 @default.
W2074493246 hasConceptScore W2074493246C147789679 @default.
W2074493246 hasConceptScore W2074493246C152365726 @default.
W2074493246 hasConceptScore W2074493246C163111631 @default.
W2074493246 hasConceptScore W2074493246C178790620 @default.
W2074493246 hasConceptScore W2074493246C185592680 @default.
W2074493246 hasConceptScore W2074493246C193547582 @default.
W2074493246 hasConceptScore W2074493246C22693506 @default.
W2074493246 hasConceptScore W2074493246C24123453 @default.
W2074493246 hasConceptScore W2074493246C2781442258 @default.
W2074493246 hasConceptScore W2074493246C32909587 @default.
W2074493246 hasConceptScore W2074493246C40003534 @default.
W2074493246 hasConceptScore W2074493246C41999313 @default.
W2074493246 hasConceptScore W2074493246C65956243 @default.
W2074493246 hasConceptScore W2074493246C71240020 @default.
W2074493246 hasLocation W20744932461 @default.
W2074493246 hasLocation W20744932462 @default.
W2074493246 hasOpenAccess W2074493246 @default.
W2074493246 hasPrimaryLocation W20744932461 @default.
W2074493246 hasRelatedWork W2016832462 @default.
W2074493246 hasRelatedWork W2024705962 @default.
W2074493246 hasRelatedWork W2074493246 @default.
W2074493246 hasRelatedWork W2233385042 @default.
W2074493246 hasRelatedWork W2466419259 @default.
W2074493246 hasRelatedWork W2897370109 @default.
W2074493246 hasRelatedWork W3022266599 @default.
W2074493246 hasRelatedWork W3121529331 @default.
W2074493246 hasRelatedWork W3164152817 @default.